[2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-keto-ethyl] ester Formula: C18H22FN3O5S MolecularWeight: 411.447783

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)N(CCC#N)C2=CC=C(C=C2)F

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)N(CCC#N)C2=CC=C(C=C2)F

InChI

InChI=1S/C18H22FN3O5S/c1-28(25,26)21-11-7-14(8-12-21)18(24)27-13-17(23)22(10-2-9-20)16-5-3-15(19)4-6-16/h3-6,14H,2,7-8,10-13H2,1H3